1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine

C13H17ClFNO2S — CID 81435413

IUPAC1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine
SMILESCc1cc(S(=O)(=O)N2CCCC2C)cc(CCl)c1F
InChIInChI=1S/C13H17ClFNO2S/c1-9-6-12(7-11(8-14)13(9)15)19(17,18)16-5-3-4-10(16)2/h6-7,10H,3-5,8H2,1-2H3
InChIKeyWXUVNCLLXGVCDV-UHFFFAOYSA-N
MW305.80 g/mol
LogP3.05
Rot. Bonds3

About 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine

1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine (PubChem CID 81435413) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine.

Molecular Properties

Compound Name1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine
PubChem CID81435413
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC Name1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine
SMILESCc1cc(S(=O)(=O)N2CCCC2C)cc(CCl)c1F
InChIInChI=1S/C13H17ClFNO2S/c1-9-6-12(7-11(8-14)13(9)15)19(17,18)16-5-3-4-10(16)2/h6-7,10H,3-5,8H2,1-2H3
InChIKeyWXUVNCLLXGVCDV-UHFFFAOYSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane
CID 81451021
[5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylphenyl]methanamine
CID 81428114
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine
CID 81427396
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 119988722
4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane
CID 81435742
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine
CID 81427431
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 119969291
[2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine
CID 81428280
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine
CID 21364435
2-methyl-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54881931
3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81427428

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine?
The IUPAC name of 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine (CID 81435413) is 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine.
What is the SMILES notation for 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine?
The canonical SMILES for 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine is Cc1cc(S(=O)(=O)N2CCCC2C)cc(CCl)c1F.
What is the InChIKey of 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine?
The InChIKey is WXUVNCLLXGVCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-9-6-12(7-11(8-14)13(9)15)19(17,18)16-5-3-4-10(16)2/h6-7,10H,3-5,8H2,1-2H3.
What are the key properties of 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine?
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine has a molecular weight of 305.80 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine is sourced from PubChem (CID 81435413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).